N,2,4-trimethyl-N-[(4-phenoxyphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 674876
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C21H21N3O2/c1-15-20(13-22-16(2)23-15)21(25)24(3)14-17-9-11-19(12-10-17)26-18-7-5-4-6-8-18/h4-13H,14H2,1-3H3
• InChIKey: VMCXNGWZDDORHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,4-trimethyl-N-[(4-phenoxyphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N,2,4-trimethyl-N-[(4-phenoxyphenyl)methyl]pyrimidine-5-carboxamide
• 别名: N,2,4-trimethyl-N-(4-phenoxybenzyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1853764
• LogD (pH = 7.4): 3.1856265
• Log P: 3.1856296
• 摩尔折射率: 101.6634 cm^3
• 极化性: 38.505035 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.24
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5